Crystallography Open Database

Information card for entry 1504787

Preview

Coordinates	1504787.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TTPLY
Formula	C26 H10 S8
Calculated formula	C26 H10 S8
SMILES	S1Sc2ccc3ccc(SSc4ccc5ccc6SSC7c6c5c4C(=S)C=7)c4C(=S)C=C1c2c34
Title of publication	Tetrathiophenalenyl radical and its disulfide-bridged dimer.
Authors of publication	Beer, Leanne; Reed, Robert W.; Robertson, Craig M.; Oakley, Richard T.; Tham, Fook S.; Haddon, Robert C.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	14
Pages of publication	3121 - 3123
a	18.403 ± 0.006 Å
b	8.002 ± 0.003 Å
c	14.417 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2123.1 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1828
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1425
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504787.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504787.cif
42364	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504787 via cif-deposit CGI script.	1504787.cif